The integral-differential and integral approach for the estimation of the classical Lennard-Jones and Biswas-Hamann potentials
by Samuel A. Surulere; Micheal Y. Shatalov; Andrew C. Mkolesia; Julius O. Ehigie
International Journal of Mathematical Modelling and Numerical Optimisation (IJMMNO), Vol. 10, No. 3, 2020

Abstract: Many well-known semiempirical potential energy functions have been used to construct potential energy curves from the physical or chemical properties of atoms. In this study, we identify the Lennard-Jones and Biswas-Hamann potential parameters and use these to calculate and reconstruct potential energy curves using experimental datasets of gold atom. Two different approaches are studied in detail. The Lennard-Jones potential yielded complex conjugate eigenvalues for both approaches. Numerical estimates proved the considered approaches gives better approximations as constructed and reconstructed potential energy curves were almost graphically indistinguishable.

Online publication date: Tue, 21-Jul-2020

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